1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione

C34H36N8O6 — CID 139050774

IUPAC1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione
SMILESC=C[C@H](OCc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C.C=C[C@H](OCc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/2C17H18N4O3/c2*1-4-13(24-10-12-8-6-5-7-9-12)21-11-18-15-14(21)16(22)20(3)17(23)19(15)2/h2*4-9,11,13H,1,10H2,2-3H3/t2*13-/m00/s1
InChIKeyGWNVCQBSIFDAOF-CHNGVTQJSA-N
MW652.71 g/mol
LogP2.67
Rot. Bonds10

About 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione

1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione (PubChem CID 139050774) has the molecular formula C34H36N8O6 and a molecular weight of 652.71 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione
PubChem CID139050774
Molecular FormulaC34H36N8O6
Molecular Weight652.71 g/mol
Exact Mass652.28
IUPAC Name1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione
SMILESC=C[C@H](OCc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C.C=C[C@H](OCc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/2C17H18N4O3/c2*1-4-13(24-10-12-8-6-5-7-9-12)21-11-18-15-14(21)16(22)20(3)17(23)19(15)2/h2*4-9,11,13H,1,10H2,2-3H3/t2*13-/m00/s1
InChIKeyGWNVCQBSIFDAOF-CHNGVTQJSA-N
XLogP2.67
TPSA142.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-Benzyloxycaffeine
CID 223566
8-(3-Fluorobenzyloxy)caffeine
CID 46232853
8-(3-Methylbenzyloxy)caffeine
CID 46232855
Etanautine
CID 10255142
benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 664255
1,3-dimethyl-9-(2-phenylmethoxyethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 10904704
[2-(1,3-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)-1-phenylethyl] acetate
CID 44437218
9-[2-[(4-fluorophenyl)methoxy]ethyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 44437231
1,3-dimethyl-9-[2-[(E)-3-phenylprop-2-enoxy]ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 44437232
2-amino-7-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one;2-amino-9-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]-1H-purin-6-one
CID 135925138
benzyl 2-[1-methyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 663794
benzyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate
CID 654088

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione (CID 139050774) is 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione is C=C[C@H](OCc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C.C=C[C@H](OCc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione?
The InChIKey is GWNVCQBSIFDAOF-CHNGVTQJSA-N. The full InChI is InChI=1S/2C17H18N4O3/c2*1-4-13(24-10-12-8-6-5-7-9-12)21-11-18-15-14(21)16(22)20(3)17(23)19(15)2/h2*4-9,11,13H,1,10H2,2-3H3/t2*13-/m00/s1.
What are the key properties of 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione?
1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione has a molecular weight of 652.71 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(1S)-1-phenylmethoxyprop-2-enyl]purine-2,6-dione is sourced from PubChem (CID 139050774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).